6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C14H15N3O2 — CID 28904773

IUPAC6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1NCc1ccncc1)OCCO2
InChIInChI=1S/C14H15N3O2/c15-11-7-13-14(19-6-5-18-13)8-12(11)17-9-10-1-3-16-4-2-10/h1-4,7-8,17H,5-6,9,15H2
InChIKeyNGAPTCFKXAOQPR-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.05
Rot. Bonds3

About 6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 28904773) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID28904773
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1NCc1ccncc1)OCCO2
InChIInChI=1S/C14H15N3O2/c15-11-7-13-14(19-6-5-18-13)8-12(11)17-9-10-1-3-16-4-2-10/h1-4,7-8,17H,5-6,9,15H2
InChIKeyNGAPTCFKXAOQPR-UHFFFAOYSA-N
XLogP2.05
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 28904068
6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685814
6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 81170517
6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 82881816
6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62759342
6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54982377
2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
CID 14125891
7-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43563899
5-amino-6-(pyridin-4-ylmethylamino)-1,3-dihydroindol-2-one
CID 43451710
6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 28904330
2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzene-1,2-diamine
CID 115124436
6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 115515255

Frequently Asked Questions

What is the IUPAC name of 6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 28904773) is 6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is Nc1cc2c(cc1NCc1ccncc1)OCCO2.
What is the InChIKey of 6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is NGAPTCFKXAOQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-11-7-13-14(19-6-5-18-13)8-12(11)17-9-10-1-3-16-4-2-10/h1-4,7-8,17H,5-6,9,15H2.
What are the key properties of 6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 257.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 28904773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).